4-amino-3-[(4-methoxyphenyl)amino]-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase ID: 84897
• Molecular Formular: C11H13N5O2
• Molecular Mass: 247.25322
• Monoisotopic Mass: 247.10692468
• SMILES: n1(c(nnc(c1=O)C)Nc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)Nc1nnc(c(=O)n1N)C
• InChI: InChI=1S/C11H13N5O2/c1-7-10(17)16(12)11(15-14-7)13-8-3-5-9(18-2)6-4-8/h3-6H,12H2,1-2H3,(H,13,15)
• InChIKey: GIQJEVOFKOKFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-[(4-methoxyphenyl)amino]-6-methyl-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC Traditional name: 4-amino-3-[(4-methoxyphenyl)amino]-6-methyl-1,2,4-triazin-5-one
• Synonyms: 4-amino-3-(4-methoxyanilino)-6-methyl-4,5-dihydro-1,2,4-triazin-5-one

Database IDs

• MDL Number: MFCD00208308
• PubChem SID: 162072013
• PubChem CID: 2794974

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.53743887
• LogD (pH = 7.4): 0.53768384
• Log P: 0.537687
• Molar Refractivity: 67.9711 cm^3
• Polarizability: 24.748358 Å^3
• Polar Surface Area: 92.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true